GENERAL INFO

Title: /Diels_Alder ts-h9-bq-mixb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C20H14O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent BENZOQUINONE
Eps= 2.700000
Eps(inf)= 2.129000

JOB |

Energies

Energy Value Units
SCF Done: -921.235504891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 3.1529 -0.0030 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4905 -136.3148 -138.0501 10.3026 -0.0111 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -921.235504891 Eh
Zero-point correction 0.279956 Eh
Thermal correction to Energy 0.295949 Eh
Thermal correction to Enthalpy 0.296893 Eh
Thermal correction to Gibbs Free Energy 0.237075 Eh
Sum of electronic and zero-point Energies -920.955549 Eh
Sum of electronic and thermal Energies -920.939556 Eh
Sum of electronic and thermal Enthalpies -920.938612 Eh
Sum of electronic and thermal Free Energies -920.998430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 3.1529 -0.0030 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4905 -136.3148 -138.0501 10.3026 -0.0111 -0.0012

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